(5E)-5-[(2S)-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propylidene]-3-methylfuran-2-one
PubChem CID: 102247125
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCC2CCC3C2CCC2C4CCCCC4CCC32)C1 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CC=C/C=C[C@H][C@H]CC[C@@][C@]5C)CC=CC6=CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C)))))C)))/OC5=O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC(CCC2CCC3C2CCC2C4CCCCC4CCC32)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5E)-5-[(2S)-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propylidene]-3-methylfuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=CCC2CCC3C4=CCC5CCCCC5C4=CCC23)O1 |
| Inchi Key | ZPIUPTHPMLQGMP-YPBWBHRZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | pindrolactone |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=C/C(=CC)OC1=O, CC=C(C)C(C)=CC, CO |
| Compound Name | (5E)-5-[(2S)-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propylidene]-3-methylfuran-2-one |
| Exact Mass | 450.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 450.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H42O3/c1-18(16-20-17-19(2)26(32)33-20)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,11,16-18,21,24-25,31H,9-10,12-15H2,1-7H3/b20-16+/t18-,21-,24+,25-,28-,29-,30+/m1/s1 |
| Smiles | CC1=C/C(=C\[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC=C4C3=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)/OC1=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abies Pindrow (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375